Published June 25, 2026 | Version v1
Dataset Open

SAFE-data

Authors/Creators

Description

This repository contains the datasets used in the SAFE work. The datasets have been processed to retain only the surface structures and adsorbates required for the SAFE workflow.

The repository includes the following datasets:

  • OC20-SurfAds.zip
    Processed from the original OC20 dataset, retaining only the surface atoms and adsorbates.

  • OC20-SurfAds-AF.zip
    A filtered OC20 dataset used in the SAFE work, with each structure processed to retain only the surface atoms and adsorbates.

  • CO_CuSAAs_SurfAds.zip
    Processed from the CO adsorption dataset on Cu-based single-atom alloys (SAAs), retaining only the surface atoms and adsorbates.

These processed datasets are provided to facilitate reproducibility and further research using the SAFE framework.

Files

CO_CuSAAS_SurfAds.zip

Files (5.6 GB)

Name Size
md5:f204c710f891140a44d2ac269221541d
218.0 MB Preview Download
md5:d0653bc53d7b7a6961ff3349ce1175af
2.0 GB Preview Download
md5:8edba4b09dac55f0fb88838c62e86633
3.4 GB Preview Download

Additional details

Related works

Is derived from
Dataset: https://dl.fbaipublicfiles.com/opencatalystproject/data/is2res_train_val_test_lmdbs.tar.gz (URL)
Dataset: 10.5281/zenodo.10679573rds/10679574 (DOI)